5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C20H17FN6S2 — CID 56584898

IUPAC5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2ccccn2)nc(Sc2nnc(NCc3ccc(F)cc3)s2)c1C
InChIInChI=1S/C20H17FN6S2/c1-12-13(2)24-17(16-5-3-4-10-22-16)25-18(12)28-20-27-26-19(29-20)23-11-14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyMNRXDKLIWDAULA-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.91
Rot. Bonds6

About 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 56584898) has the molecular formula C20H17FN6S2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID56584898
Molecular FormulaC20H17FN6S2
Molecular Weight424.53 g/mol
Exact Mass424.09
IUPAC Name5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2ccccn2)nc(Sc2nnc(NCc3ccc(F)cc3)s2)c1C
InChIInChI=1S/C20H17FN6S2/c1-12-13(2)24-17(16-5-3-4-10-22-16)25-18(12)28-20-27-26-19(29-20)23-11-14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyMNRXDKLIWDAULA-UHFFFAOYSA-N
XLogP4.91
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-fluorophenyl)sulfanyl-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 56584722
5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 56584890
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426572
N-[(4-fluorophenyl)methyl]-5-(6-fluoroquinazolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133426576
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64913971
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24508275
4-[[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]-N-methylbenzamide
CID 133290912
ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536868
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 56584898) is 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is Cc1nc(-c2ccccn2)nc(Sc2nnc(NCc3ccc(F)cc3)s2)c1C.
What is the InChIKey of 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MNRXDKLIWDAULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6S2/c1-12-13(2)24-17(16-5-3-4-10-22-16)25-18(12)28-20-27-26-19(29-20)23-11-14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 424.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 56584898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).